- semiempirical methods of electronic structure calculations
- Макаров: полуэмпирические методы расчёта электронного строения
Универсальный англо-русский словарь. Академик.ру. 2011.
semiempirical methods of electronic structure calculations
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Ab initio quantum chemistry methods — are computational chemistry methods based on quantum chemistry.[1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.[2][3] The… … Wikipedia
Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory … Wikipedia
chemical bonding — ▪ chemistry Introduction any of the interactions that account for the association of atoms into molecules, ions, crystals, and other stable species that make up the familiar substances of the everyday world. When atoms approach one another … Universalium
Pariser–Parr–Pople method — In molecular physics, the Pariser–Parr–Pople method applies semi empirical quantum mechanical methods to the quantitative prediction of electronic structures and spectra, in molecules of interest in the field of organic chemistry. Previous… … Wikipedia
radioactivity — /ray dee oh ak tiv i tee/, n. Physics, Chem. the phenomenon, exhibited by and being a property of certain elements, of spontaneously emitting radiation resulting from changes in the nuclei of atoms of the element. Also called activity. [1895… … Universalium
Auger electron spectroscopy — (AES; Auger pronounced|oːʒeː in French) is a common analytical technique used specifically in the study of surfaces and, more generally, in the area of materials science. Underlying the spectroscopic technique is the Auger effect, as it has come… … Wikipedia
